(1R,2R)-1,2-Diphenylethane-1,2-diol

Introduction

CAS No. :	52340-78-0	MDL No. :	MFCD00064254
Formula :	C14H14O2	Boiling Point :	-
Linear Structure Formula :	(HOCH(C6H5))2	InChI Key :	IHPDTPWNFBQHEB-ZIAGYGMSSA-N
M.W :	214.26	Pubchem ID :	853019
Synonyms :		Chemical Name :	(1R,2R)-1,2-Diphenylethane-1,2-diol

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.14
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	63.03
TPSA :	40.46 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.25 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.55
Log Po/w (XLOGP3) :	1.91
Log Po/w (WLOGP) :	1.8
Log Po/w (MLOGP) :	2.41
Log Po/w (SILICOS-IT) :	2.64
Consensus Log Po/w :	2.06

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.73
Solubility :	0.4 mg/ml ; 0.00187 mol/l
Class :	Soluble
Log S (Ali) :	-2.38
Solubility :	0.887 mg/ml ; 0.00414 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.87
Solubility :	0.029 mg/ml ; 0.000136 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.17

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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